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1197958-12-5 | 2,4-Pyrimidinediamine, 5-chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-
CAS No: 1197958-12-5 Catalog No: AG000PNH MDL No:MFCD23704187
Product Description
Catalog Number:
AG000PNH
Chemical Name:
2,4-Pyrimidinediamine, 5-chloro-N2-[4-[4-(dimethylamino)-1-piperidinyl]-2-methoxyphenyl]-N4-[2-(dimethylphosphinyl)phenyl]-
CAS Number:
1197958-12-5
Molecular Formula:
C26H34ClN6O2P
Molecular Weight:
529.0139
MDL Number:
MFCD23704187
IUPAC Name:
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
InChI:
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
InChI Key:
OVDSPTSBIQCAIN-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N(C)C
UNII:
3DGD69C6PV
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.217g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
529.022g/mol
Monoisotopic Mass:
528.217g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase. | Journal of medicinal chemistry 20160526 |
| Therapeutic strategies to overcome crizotinib resistance in non-small cell lung cancers harboring the fusion oncogene EML4-ALK. | Proceedings of the National Academy of Sciences of the United States of America 20110503 |
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